GENERAL INFO

Title: 000293441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -536.337380937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5051 0.9653 2.2087 2.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5320 -74.4827 -80.1141 3.4082 3.9080 1.0225

JOB |

Energies

Energy Value Units
SCF Done: -536.337397644 Eh
Zero-point correction 0.225984 Eh
Thermal correction to Energy 0.238462 Eh
Thermal correction to Enthalpy 0.239406 Eh
Thermal correction to Gibbs Free Energy 0.186885 Eh
Sum of electronic and zero-point Energies -536.111413 Eh
Sum of electronic and thermal Energies -536.098936 Eh
Sum of electronic and thermal Enthalpies -536.097991 Eh
Sum of electronic and thermal Free Energies -536.150512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5369 1.4712 1.9006 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2906 -74.5220 -80.4036 3.6308 3.2470 -0.5235

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